Thank you sir, I got the desired result.
On 4/16/13, Stefaan Cottenier <stefaan.cotten...@ugent.be> wrote: > > You are probably using the structure editor of w2web, and did it > analogously to the TiC example in the usersguide? Mind that while TiC > has only one atom of each kind in the primitive cell, hcp-Cd has two of > them. Both coordinates should be specified when you provide only the > lattice type ('H'). > > Alternatively, you can select the space group in w2web (nr. 194). In > that case, only one coordinate (per inequivalent atom) should be given. > > Stefaan > > > >> I was trying to reproduce the results of hcp Cd from DFT & Family Of >> LAPW methods: a step by step intoduction by S. Cottenier pg 36. The >> following struct.file is created by giving input: no. of inequivalent >> atoms = 1, latt. const.= 5.63, 5.63, 10.61(bohr), 90, 90 ,120 (deg). >> cad >> H LATTICE,NONEQUIV.ATOMS: 1 >> MODE OF CALC=RELA unit=bohr >> 5.630252 5.630252 10.617619 90.000000 90.000000120.000000 >> ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 >> MULT= 1 ISPLIT= 8 >> Cd NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 48.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 0 NUMBER OF SYMMETRY OPERATIONS >> >> which is different from the struct.file given in the text. When >> initializing the following warning appears in view.outputsgroup > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html